(1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione

C19H24O3 — CID 162650407

IUPAC(1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione
SMILESC[C@]12C[C@H]3O[C@H]3C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C19H24O3/c1-18-6-5-12-10(11(18)3-4-17(18)21)7-14(20)13-8-15-16(22-15)9-19(12,13)2/h3-4,10-13,15-16H,5-9H2,1-2H3/t10-,11-,12-,13+,15-,16+,18-,19+/m0/s1
InChIKeyABYVZVCLBGJAJL-XZIMIPCSSA-N
MW300.40 g/mol
LogP2.93
Rot. Bonds

About (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione

(1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione (PubChem CID 162650407) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione.

Molecular Properties

Compound Name(1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione
PubChem CID162650407
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione
SMILESC[C@]12C[C@H]3O[C@H]3C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C19H24O3/c1-18-6-5-12-10(11(18)3-4-17(18)21)7-14(20)13-8-15-16(22-15)9-19(12,13)2/h3-4,10-13,15-16H,5-9H2,1-2H3/t10-,11-,12-,13+,15-,16+,18-,19+/m0/s1
InChIKeyABYVZVCLBGJAJL-XZIMIPCSSA-N
XLogP2.93
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione?
The IUPAC name of (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione (CID 162650407) is (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione.
What is the SMILES notation for (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione?
The canonical SMILES for (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione is C[C@]12C[C@H]3O[C@H]3C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]12.
What is the InChIKey of (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione?
The InChIKey is ABYVZVCLBGJAJL-XZIMIPCSSA-N. The full InChI is InChI=1S/C19H24O3/c1-18-6-5-12-10(11(18)3-4-17(18)21)7-14(20)13-8-15-16(22-15)9-19(12,13)2/h3-4,10-13,15-16H,5-9H2,1-2H3/t10-,11-,12-,13+,15-,16+,18-,19+/m0/s1.
What are the key properties of (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione?
(1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione has a molecular weight of 300.40 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione is sourced from PubChem (CID 162650407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).